PubChemLite - Schembl6298404 (C29H35NO4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1(CC(=C(C(=O)O1)SC2=C(C=C3C(=C2)C=CN3)C(C)(C)C)O)CCC4=CC=CC=C4CO

InChI

InChI=1S/C29H35NO4S/c1-18(2)29(12-10-19-8-6-7-9-21(19)17-31)16-24(32)26(27(33)34-29)35-25-14-20-11-13-30-23(20)15-22(25)28(3,4)5/h6-9,11,13-15,18,30-32H,10,12,16-17H2,1-5H3

InChIKey

RIVUWHMTBIKDNL-UHFFFAOYSA-N

Compound name

5-[(6-tert-butyl-1H-indol-5-yl)sulfanyl]-4-hydroxy-2-[2-[2-(hydroxymethyl)phenyl]ethyl]-2-propan-2-yl-3H-pyran-6-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	494.23595	221.8
[M+Na]+	516.21789	228.2
[M-H]-	492.22139	227.9
[M+NH4]+	511.26249	230.0
[M+K]+	532.19183	222.4
[M+H-H2O]+	476.22593	214.5
[M+HCOO]-	538.22687	228.4
[M+CH3COO]-	552.24252	234.7
[M+Na-2H]-	514.20334	219.3
[M]+	493.22812	226.4
[M]-	493.22922	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.23595

221.8

[M+Na]+

516.21789

228.2

[M-H]-

492.22139

227.9

[M+NH4]+

511.26249

230.0

[M+K]+

532.19183

222.4

[M+H-H2O]+

476.22593

214.5

[M+HCOO]-

538.22687

228.4

[M+CH3COO]-

552.24252

234.7

[M+Na-2H]-

514.20334

219.3

[M]+

493.22812

226.4

[M]-

493.22922

226.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6298404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe